REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1p3b_1_E DATA FIRST_RESID 637 DATA SEQUENCE KPHRYRPGTV ALREIRRYQK STELLIRKLP FQRLVREIAQ DFKTDLRFQS DATA SEQUENCE SAVMALQEAS EAYLVALFED TNLCAIHAKR VTIMPKDIQL ARRIRGERA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 637 K HA 0.000 nan 4.320 nan 0.000 0.191 637 K C 0.000 176.626 176.600 0.043 0.000 0.988 637 K CA 0.000 56.305 56.287 0.030 0.000 0.838 637 K CB 0.000 32.510 32.500 0.016 0.000 1.064 638 P HA -0.299 nan 4.420 nan 0.000 0.119 638 P C -0.826 176.462 177.300 -0.020 0.000 1.073 638 P CA 1.513 64.612 63.100 -0.001 0.000 0.631 638 P CB -0.587 31.107 31.700 -0.009 0.000 0.995 639 H N 0.611 119.636 119.070 -0.075 0.000 2.610 639 H HA 0.517 5.073 4.556 0.000 0.000 0.336 639 H C 0.420 175.666 175.328 -0.136 0.000 1.087 639 H CA 0.024 55.994 56.048 -0.130 0.000 1.405 639 H CB 0.697 30.361 29.762 -0.162 0.000 1.460 639 H HN 0.021 nan 8.280 nan 0.000 0.538 640 R N 5.290 125.433 120.500 -0.594 0.000 2.518 640 R HA 0.155 4.495 4.340 0.000 0.000 0.287 640 R C -1.503 174.593 176.300 -0.339 0.000 1.135 640 R CA -0.578 55.377 56.100 -0.242 0.000 0.967 640 R CB 0.651 30.883 30.300 -0.112 0.000 1.212 640 R HN 0.498 nan 8.270 nan 0.000 0.422 641 Y N 2.679 122.979 120.300 0.000 0.000 2.497 641 Y HA 0.160 4.710 4.550 0.000 0.000 0.334 641 Y C 1.082 176.971 175.900 -0.018 0.000 1.199 641 Y CA 0.246 58.357 58.100 0.018 0.000 1.425 641 Y CB 0.681 39.199 38.460 0.097 0.000 1.291 641 Y HN 0.305 nan 8.280 nan 0.000 0.562 642 R N 4.144 124.727 120.500 0.139 0.000 2.694 642 R HA 0.141 4.481 4.340 0.000 0.000 0.268 642 R C -2.306 174.042 176.300 0.079 0.000 1.061 642 R CA -1.671 54.471 56.100 0.069 0.000 1.133 642 R CB -0.269 30.058 30.300 0.045 0.000 1.020 642 R HN 0.407 nan 8.270 nan 0.000 0.475 643 P HA -0.042 nan 4.420 nan 0.000 0.267 643 P C 0.443 177.758 177.300 0.025 0.000 1.205 643 P CA 0.575 63.695 63.100 0.034 0.000 0.765 643 P CB 0.933 32.645 31.700 0.021 0.000 0.828 644 G N 2.634 111.443 108.800 0.015 0.000 2.254 644 G HA2 -0.277 3.683 3.960 0.000 0.000 0.225 644 G HA3 -0.277 3.683 3.960 0.000 0.000 0.225 644 G C 1.125 176.022 174.900 -0.006 0.000 1.003 644 G CA 0.465 45.566 45.100 0.002 0.000 0.622 644 G HN 0.461 nan 8.290 nan 0.000 0.507 645 T N 0.938 115.495 114.554 0.006 0.000 2.777 645 T HA 0.012 4.362 4.350 0.000 0.000 0.266 645 T C 2.511 177.153 174.700 -0.096 0.000 1.040 645 T CA 1.898 63.986 62.100 -0.019 0.000 1.141 645 T CB -0.181 68.717 68.868 0.051 0.000 0.868 645 T HN 0.304 nan 8.240 nan 0.000 0.444 646 V N 1.849 121.705 119.914 -0.096 0.000 2.307 646 V HA -0.133 3.987 4.120 0.000 0.000 0.245 646 V C 2.933 178.979 176.094 -0.080 0.000 1.045 646 V CA 1.577 63.800 62.300 -0.129 0.000 1.024 646 V CB -1.348 30.427 31.823 -0.080 0.000 0.651 646 V HN 0.509 nan 8.190 nan 0.000 0.449 647 A N 0.204 122.998 122.820 -0.044 0.000 1.884 647 A HA -0.269 4.051 4.320 0.000 0.000 0.219 647 A C 2.232 179.796 177.584 -0.033 0.000 1.197 647 A CA 2.438 54.457 52.037 -0.029 0.000 0.637 647 A CB -0.767 18.219 19.000 -0.024 0.000 0.827 647 A HN 0.514 nan 8.150 nan 0.000 0.450 648 L N -1.573 119.625 121.223 -0.040 0.000 2.046 648 L HA -0.193 4.147 4.340 0.000 0.000 0.208 648 L C 2.853 179.688 176.870 -0.059 0.000 1.077 648 L CA 1.623 56.439 54.840 -0.040 0.000 0.747 648 L CB -0.544 41.493 42.059 -0.036 0.000 0.896 648 L HN 0.399 nan 8.230 nan 0.000 0.432 649 R N 0.331 120.777 120.500 -0.089 0.000 2.103 649 R HA -0.204 4.136 4.340 0.000 0.000 0.242 649 R C 2.166 178.393 176.300 -0.120 0.000 1.142 649 R CA 1.851 57.880 56.100 -0.120 0.000 0.960 649 R CB -0.161 30.035 30.300 -0.173 0.000 0.858 649 R HN 0.492 nan 8.270 nan 0.000 0.439 650 E N -0.065 120.082 120.200 -0.088 0.000 2.106 650 E HA -0.159 4.191 4.350 0.000 0.000 0.192 650 E C 2.091 178.690 176.600 -0.002 0.000 0.984 650 E CA 1.122 57.485 56.400 -0.062 0.000 0.806 650 E CB -0.067 29.665 29.700 0.053 0.000 0.750 650 E HN 0.385 nan 8.360 nan 0.000 0.458 651 I N 0.913 121.489 120.570 0.011 0.000 2.142 651 I HA -0.281 3.889 4.170 0.000 0.000 0.240 651 I C 2.494 178.611 176.117 -0.000 0.000 1.078 651 I CA 1.185 62.503 61.300 0.031 0.000 1.343 651 I CB -0.296 37.707 38.000 0.004 0.000 1.046 651 I HN 0.021 nan 8.210 nan 0.000 0.405 652 R N 0.151 120.627 120.500 -0.040 0.000 2.105 652 R HA -0.179 4.161 4.340 0.000 0.000 0.239 652 R C 2.483 178.731 176.300 -0.087 0.000 1.135 652 R CA 1.008 57.076 56.100 -0.053 0.000 0.967 652 R CB -0.431 29.832 30.300 -0.061 0.000 0.861 652 R HN 0.293 nan 8.270 nan 0.000 0.442 653 R N 0.852 121.254 120.500 -0.163 0.000 2.088 653 R HA -0.167 4.173 4.340 0.000 0.000 0.232 653 R C 2.016 178.145 176.300 -0.286 0.000 1.136 653 R CA 1.928 57.848 56.100 -0.300 0.000 0.926 653 R CB -0.809 29.172 30.300 -0.531 0.000 0.837 653 R HN 0.328 nan 8.270 nan 0.000 0.429 654 Y N 0.871 121.149 120.300 -0.036 0.000 2.242 654 Y HA -0.107 4.443 4.550 0.000 0.000 0.291 654 Y C 2.629 178.514 175.900 -0.026 0.000 1.137 654 Y CA 1.101 59.182 58.100 -0.032 0.000 1.181 654 Y CB -0.049 38.388 38.460 -0.037 0.000 0.989 654 Y HN 0.263 nan 8.280 nan 0.000 0.527 655 Q N 0.178 120.041 119.800 0.106 0.000 2.437 655 Q HA -0.174 4.166 4.340 0.000 0.000 0.210 655 Q C 1.954 177.972 176.000 0.030 0.000 0.972 655 Q CA 0.889 56.727 55.803 0.058 0.000 0.903 655 Q CB 0.014 28.772 28.738 0.033 0.000 0.967 655 Q HN 0.427 nan 8.270 nan 0.000 0.486 656 K N 0.473 120.880 120.400 0.010 0.000 2.211 656 K HA -0.017 4.304 4.320 0.000 0.000 0.201 656 K C 0.907 177.509 176.600 0.004 0.000 1.052 656 K CA 0.587 56.870 56.287 -0.008 0.000 0.973 656 K CB 0.400 32.877 32.500 -0.038 0.000 0.766 656 K HN 0.123 nan 8.250 nan 0.000 0.466 657 S N -1.431 114.284 115.700 0.024 0.000 2.666 657 S HA 0.145 4.615 4.470 0.000 0.000 0.279 657 S C 0.842 175.471 174.600 0.049 0.000 1.149 657 S CA -0.143 58.079 58.200 0.037 0.000 1.020 657 S CB 1.395 64.629 63.200 0.057 0.000 1.127 657 S HN 0.118 nan 8.310 nan 0.000 0.537 658 T N -1.255 113.325 114.554 0.043 0.000 3.131 658 T HA 0.212 4.562 4.350 0.000 0.000 0.283 658 T C -0.500 174.212 174.700 0.020 0.000 0.906 658 T CA -0.075 62.042 62.100 0.029 0.000 0.882 658 T CB -0.478 68.399 68.868 0.015 0.000 1.208 658 T HN 0.699 nan 8.240 nan 0.000 0.561 659 E N 1.673 121.891 120.200 0.030 0.000 2.425 659 E HA 0.443 4.793 4.350 0.000 0.000 0.258 659 E C -0.004 176.591 176.600 -0.008 0.000 1.151 659 E CA -0.385 56.022 56.400 0.012 0.000 0.958 659 E CB 0.197 29.911 29.700 0.023 0.000 0.968 659 E HN 0.423 nan 8.360 nan 0.000 0.451 660 L N 1.063 122.264 121.223 -0.038 0.000 2.452 660 L HA 0.093 4.433 4.340 0.000 0.000 0.267 660 L C 0.839 177.662 176.870 -0.079 0.000 1.188 660 L CA -0.200 54.594 54.840 -0.077 0.000 0.821 660 L CB 0.223 42.212 42.059 -0.117 0.000 1.102 660 L HN 0.535 nan 8.230 nan 0.000 0.470 661 L N 2.955 124.112 121.223 -0.111 0.000 2.693 661 L HA 0.332 4.672 4.340 0.000 0.000 0.235 661 L C 0.202 177.011 176.870 -0.101 0.000 1.127 661 L CA 0.075 54.835 54.840 -0.134 0.000 0.914 661 L CB 0.175 42.101 42.059 -0.221 0.000 1.193 661 L HN 0.454 nan 8.230 nan 0.000 0.502 662 I N 0.612 121.124 120.570 -0.095 0.000 2.412 662 I HA 0.264 4.434 4.170 0.000 0.000 0.296 662 I C 0.224 176.321 176.117 -0.033 0.000 0.987 662 I CA -0.884 60.385 61.300 -0.053 0.000 1.180 662 I CB 1.252 39.221 38.000 -0.051 0.000 1.340 662 I HN 0.038 nan 8.210 nan 0.000 0.455 663 R N 5.352 125.857 120.500 0.007 0.000 2.537 663 R HA -0.027 4.313 4.340 0.000 0.000 0.281 663 R C 0.909 177.234 176.300 0.041 0.000 0.988 663 R CA 0.208 56.319 56.100 0.018 0.000 1.077 663 R CB 0.216 30.532 30.300 0.027 0.000 0.932 663 R HN 0.646 nan 8.270 nan 0.000 0.409 664 K N 1.567 121.981 120.400 0.024 0.000 1.991 664 K HA -0.204 4.116 4.320 0.000 0.000 0.212 664 K C 1.990 178.639 176.600 0.081 0.000 1.049 664 K CA 1.328 57.640 56.287 0.042 0.000 0.932 664 K CB -0.171 32.339 32.500 0.016 0.000 0.717 664 K HN 0.263 nan 8.250 nan 0.000 0.441 665 L N 1.544 122.795 121.223 0.048 0.000 2.012 665 L HA -0.114 4.226 4.340 0.000 0.000 0.210 665 L C -1.218 175.672 176.870 0.033 0.000 1.073 665 L CA 1.866 56.726 54.840 0.033 0.000 0.748 665 L CB -1.071 40.997 42.059 0.016 0.000 0.891 665 L HN 0.031 nan 8.230 nan 0.000 0.431 666 P HA -0.234 nan 4.420 nan 0.000 0.215 666 P C 1.680 178.999 177.300 0.032 0.000 1.157 666 P CA 1.639 64.757 63.100 0.030 0.000 0.874 666 P CB -0.266 31.459 31.700 0.042 0.000 0.790 667 F N 0.458 120.377 119.950 -0.052 0.000 2.126 667 F HA -0.226 4.301 4.527 0.000 0.000 0.299 667 F C 2.496 178.237 175.800 -0.097 0.000 1.096 667 F CA 1.696 59.658 58.000 -0.064 0.000 1.255 667 F CB -0.808 38.160 39.000 -0.054 0.000 0.997 667 F HN -0.117 nan 8.300 nan 0.000 0.479 668 Q N 0.230 120.033 119.800 0.005 0.000 2.061 668 Q HA -0.249 4.091 4.340 0.000 0.000 0.204 668 Q C 2.443 178.296 176.000 -0.244 0.000 0.984 668 Q CA 1.984 57.708 55.803 -0.131 0.000 0.846 668 Q CB -0.196 28.513 28.738 -0.048 0.000 0.902 668 Q HN 0.403 nan 8.270 nan 0.000 0.421 669 R N -0.106 120.296 120.500 -0.163 0.000 2.091 669 R HA -0.178 4.162 4.340 0.000 0.000 0.238 669 R C 2.429 178.603 176.300 -0.210 0.000 1.136 669 R CA 1.352 57.360 56.100 -0.153 0.000 0.959 669 R CB -0.517 29.727 30.300 -0.093 0.000 0.856 669 R HN 0.295 nan 8.270 nan 0.000 0.437 670 L N 0.896 121.958 121.223 -0.269 0.000 2.046 670 L HA -0.153 4.187 4.340 0.000 0.000 0.208 670 L C 2.107 178.750 176.870 -0.379 0.000 1.077 670 L CA 1.523 56.178 54.840 -0.308 0.000 0.747 670 L CB -0.332 41.514 42.059 -0.356 0.000 0.896 670 L HN -0.097 nan 8.230 nan 0.000 0.432 671 V N 0.139 119.742 119.914 -0.519 0.000 2.237 671 V HA -0.280 3.840 4.120 0.000 0.000 0.245 671 V C 2.791 178.667 176.094 -0.363 0.000 1.046 671 V CA 1.982 63.982 62.300 -0.500 0.000 1.007 671 V CB -0.756 30.690 31.823 -0.628 0.000 0.638 671 V HN 0.451 nan 8.190 nan 0.000 0.445 672 R N 0.024 120.302 120.500 -0.371 0.000 2.113 672 R HA -0.263 4.077 4.340 0.000 0.000 0.244 672 R C 2.247 178.495 176.300 -0.087 0.000 1.142 672 R CA 2.131 58.114 56.100 -0.195 0.000 0.953 672 R CB -0.826 29.382 30.300 -0.154 0.000 0.860 672 R HN 0.714 nan 8.270 nan 0.000 0.438 673 E N 0.695 120.819 120.200 -0.127 0.000 2.038 673 E HA -0.177 4.173 4.350 0.000 0.000 0.195 673 E C 2.175 178.711 176.600 -0.108 0.000 1.000 673 E CA 1.275 57.617 56.400 -0.096 0.000 0.803 673 E CB -0.080 29.552 29.700 -0.113 0.000 0.750 673 E HN 0.276 nan 8.360 nan 0.000 0.448 674 I N 0.960 121.420 120.570 -0.184 0.000 2.113 674 I HA -0.289 3.881 4.170 0.000 0.000 0.238 674 I C 2.669 178.650 176.117 -0.226 0.000 1.070 674 I CA 1.146 62.273 61.300 -0.287 0.000 1.332 674 I CB -0.473 37.309 38.000 -0.364 0.000 1.044 674 I HN 0.212 nan 8.210 nan 0.000 0.402 675 A N -0.168 122.609 122.820 -0.071 0.000 1.986 675 A HA -0.320 4.000 4.320 0.000 0.000 0.220 675 A C 2.281 179.973 177.584 0.179 0.000 1.171 675 A CA 2.211 54.330 52.037 0.137 0.000 0.640 675 A CB -0.723 18.500 19.000 0.371 0.000 0.811 675 A HN 0.584 nan 8.150 nan 0.000 0.451 676 Q N -0.573 119.290 119.800 0.106 0.000 2.033 676 Q HA -0.119 4.221 4.340 0.000 0.000 0.196 676 Q C 0.298 176.371 176.000 0.121 0.000 0.970 676 Q CA 1.130 56.996 55.803 0.106 0.000 0.828 676 Q CB -0.002 28.774 28.738 0.063 0.000 0.895 676 Q HN 0.509 nan 8.270 nan 0.000 0.440 677 D N -0.111 120.342 120.400 0.089 0.000 2.403 677 D HA -0.041 4.599 4.640 0.000 0.000 0.260 677 D C -0.101 176.386 176.300 0.311 0.000 1.243 677 D CA 0.454 54.527 54.000 0.122 0.000 0.918 677 D CB 0.130 40.965 40.800 0.058 0.000 0.939 677 D HN 0.212 nan 8.370 nan 0.000 0.507 678 F N -0.080 119.873 119.950 0.005 0.000 2.835 678 F HA 0.196 4.723 4.527 0.000 0.000 0.341 678 F C 0.390 176.193 175.800 0.004 0.000 0.940 678 F CA 0.077 58.079 58.000 0.004 0.000 1.125 678 F CB 0.968 39.974 39.000 0.010 0.000 0.974 678 F HN -0.325 nan 8.300 nan 0.000 0.601 679 K N 1.084 121.588 120.400 0.174 0.000 2.545 679 K HA 0.155 4.475 4.320 0.000 0.000 0.287 679 K C -0.715 175.927 176.600 0.070 0.000 1.074 679 K CA 0.193 56.526 56.287 0.077 0.000 1.048 679 K CB 0.508 33.041 32.500 0.054 0.000 1.384 679 K HN 0.167 nan 8.250 nan 0.000 0.440 680 T N 0.161 114.741 114.554 0.043 0.000 2.726 680 T HA 0.247 4.597 4.350 0.000 0.000 0.294 680 T C -0.148 174.568 174.700 0.027 0.000 1.013 680 T CA 0.135 62.258 62.100 0.038 0.000 0.996 680 T CB 0.054 68.938 68.868 0.027 0.000 1.016 680 T HN 0.575 nan 8.240 nan 0.000 0.529 681 D N -0.005 120.413 120.400 0.029 0.000 2.810 681 D HA -0.110 4.530 4.640 0.000 0.000 0.224 681 D C -0.725 175.580 176.300 0.008 0.000 1.222 681 D CA 0.529 54.542 54.000 0.021 0.000 0.698 681 D CB -1.412 39.394 40.800 0.010 0.000 0.961 681 D HN 0.480 nan 8.370 nan 0.000 0.403 682 L N -0.061 121.176 121.223 0.023 0.000 2.322 682 L HA 0.647 4.987 4.340 0.000 0.000 0.269 682 L C 0.911 177.776 176.870 -0.010 0.000 1.012 682 L CA -0.936 53.880 54.840 -0.040 0.000 0.815 682 L CB 1.657 43.671 42.059 -0.074 0.000 1.295 682 L HN 0.000 nan 8.230 nan 0.000 0.438 683 R N 0.864 121.289 120.500 -0.125 0.000 2.854 683 R HA 0.685 5.026 4.340 0.000 0.000 0.271 683 R C -1.758 174.437 176.300 -0.175 0.000 0.994 683 R CA -0.752 55.343 56.100 -0.009 0.000 0.945 683 R CB 2.331 32.630 30.300 -0.003 0.000 1.194 683 R HN 0.266 nan 8.270 nan 0.000 0.476 684 F N 0.489 120.445 119.950 0.010 0.000 2.569 684 F HA 0.293 4.820 4.527 0.000 0.000 0.312 684 F C 0.019 175.829 175.800 0.016 0.000 1.109 684 F CA -0.811 57.197 58.000 0.014 0.000 0.919 684 F CB 2.146 41.154 39.000 0.015 0.000 1.211 684 F HN 0.203 nan 8.300 nan 0.000 0.446 685 Q N 1.254 121.168 119.800 0.191 0.000 2.352 685 Q HA 0.194 4.534 4.340 0.000 0.000 0.260 685 Q C 1.086 177.177 176.000 0.151 0.000 0.976 685 Q CA 0.101 55.979 55.803 0.125 0.000 0.881 685 Q CB 1.252 30.039 28.738 0.082 0.000 1.235 685 Q HN 0.876 nan 8.270 nan 0.000 0.419 686 S N 0.996 116.758 115.700 0.104 0.000 2.365 686 S HA -0.263 4.207 4.470 0.000 0.000 0.225 686 S C 1.951 176.602 174.600 0.084 0.000 1.039 686 S CA 1.649 59.900 58.200 0.084 0.000 1.033 686 S CB -0.619 62.614 63.200 0.056 0.000 0.887 686 S HN 0.772 nan 8.310 nan 0.000 0.447 687 S N 3.146 118.890 115.700 0.074 0.000 2.407 687 S HA -0.115 4.355 4.470 0.000 0.000 0.235 687 S C 1.994 176.646 174.600 0.087 0.000 1.036 687 S CA 1.058 59.297 58.200 0.065 0.000 1.013 687 S CB -0.974 62.258 63.200 0.052 0.000 0.820 687 S HN 0.801 nan 8.310 nan 0.000 0.476 688 A N 1.475 124.371 122.820 0.127 0.000 1.872 688 A HA 0.144 4.464 4.320 0.000 0.000 0.214 688 A C 2.418 180.112 177.584 0.183 0.000 1.187 688 A CA 1.388 53.529 52.037 0.173 0.000 0.614 688 A CB -1.005 18.148 19.000 0.255 0.000 0.826 688 A HN 0.454 nan 8.150 nan 0.000 0.442 689 V N 0.012 120.021 119.914 0.158 0.000 2.490 689 V HA -0.256 3.864 4.120 0.000 0.000 0.250 689 V C 2.572 178.754 176.094 0.146 0.000 1.061 689 V CA 1.816 64.176 62.300 0.099 0.000 1.064 689 V CB -0.683 31.147 31.823 0.012 0.000 0.670 689 V HN 0.478 nan 8.190 nan 0.000 0.461 690 M N -0.358 119.296 119.600 0.091 0.000 2.288 690 M HA 0.038 4.518 4.480 0.000 0.000 0.266 690 M C 2.371 178.690 176.300 0.032 0.000 1.072 690 M CA 1.719 57.043 55.300 0.040 0.000 1.132 690 M CB -1.312 31.302 32.600 0.024 0.000 1.386 690 M HN 0.396 nan 8.290 nan 0.000 0.432 691 A N 0.551 123.409 122.820 0.064 0.000 1.877 691 A HA -0.118 4.202 4.320 0.000 0.000 0.216 691 A C 2.282 179.907 177.584 0.068 0.000 1.186 691 A CA 1.253 53.323 52.037 0.057 0.000 0.620 691 A CB -0.898 18.144 19.000 0.069 0.000 0.822 691 A HN 0.440 nan 8.150 nan 0.000 0.443 692 L N -0.918 120.380 121.223 0.124 0.000 2.012 692 L HA -0.276 4.064 4.340 0.000 0.000 0.210 692 L C 2.919 179.891 176.870 0.170 0.000 1.073 692 L CA 2.029 56.979 54.840 0.183 0.000 0.748 692 L CB -0.515 41.698 42.059 0.257 0.000 0.891 692 L HN 0.599 nan 8.230 nan 0.000 0.431 693 Q N -0.263 119.551 119.800 0.022 0.000 2.079 693 Q HA -0.213 4.127 4.340 0.000 0.000 0.200 693 Q C 2.157 177.991 176.000 -0.276 0.000 0.974 693 Q CA 1.299 56.777 55.803 -0.541 0.000 0.840 693 Q CB 0.124 28.332 28.738 -0.884 0.000 0.898 693 Q HN 0.375 nan 8.270 nan 0.000 0.430 694 E N 0.139 120.263 120.200 -0.127 0.000 2.077 694 E HA -0.191 4.159 4.350 0.000 0.000 0.193 694 E C 1.844 178.430 176.600 -0.025 0.000 0.989 694 E CA 1.110 57.468 56.400 -0.070 0.000 0.800 694 E CB -0.203 29.478 29.700 -0.032 0.000 0.746 694 E HN 0.493 nan 8.360 nan 0.000 0.452 695 A N 1.158 123.982 122.820 0.007 0.000 1.841 695 A HA -0.159 4.161 4.320 0.000 0.000 0.214 695 A C 2.531 180.160 177.584 0.076 0.000 1.195 695 A CA 1.865 53.929 52.037 0.045 0.000 0.611 695 A CB -0.751 18.279 19.000 0.051 0.000 0.835 695 A HN 0.198 nan 8.150 nan 0.000 0.443 696 S N 0.038 115.783 115.700 0.076 0.000 2.378 696 S HA -0.258 4.212 4.470 0.000 0.000 0.229 696 S C 1.870 176.539 174.600 0.116 0.000 1.052 696 S CA 1.887 60.163 58.200 0.127 0.000 1.084 696 S CB -0.497 62.811 63.200 0.180 0.000 0.950 696 S HN 0.676 nan 8.310 nan 0.000 0.440 697 E N 0.942 121.144 120.200 0.002 0.000 2.106 697 E HA -0.073 4.277 4.350 0.000 0.000 0.192 697 E C 2.434 179.045 176.600 0.019 0.000 0.984 697 E CA 0.902 57.297 56.400 -0.008 0.000 0.806 697 E CB -0.274 29.379 29.700 -0.079 0.000 0.750 697 E HN 0.526 nan 8.360 nan 0.000 0.458 698 A N 1.055 123.892 122.820 0.030 0.000 1.902 698 A HA -0.226 4.094 4.320 0.000 0.000 0.217 698 A C 2.054 179.661 177.584 0.038 0.000 1.181 698 A CA 1.484 53.540 52.037 0.032 0.000 0.623 698 A CB -0.772 18.251 19.000 0.039 0.000 0.818 698 A HN 0.415 nan 8.150 nan 0.000 0.443 699 Y N 0.454 120.739 120.300 -0.024 0.000 2.145 699 Y HA -0.137 4.413 4.550 0.000 0.000 0.286 699 Y C 1.940 177.798 175.900 -0.071 0.000 1.145 699 Y CA 1.848 59.926 58.100 -0.037 0.000 1.148 699 Y CB -0.354 38.088 38.460 -0.031 0.000 0.981 699 Y HN 0.196 nan 8.280 nan 0.000 0.507 700 L N -0.985 120.129 121.223 -0.183 0.000 2.046 700 L HA -0.212 4.128 4.340 0.000 0.000 0.208 700 L C 2.367 179.064 176.870 -0.287 0.000 1.077 700 L CA 1.134 55.764 54.840 -0.350 0.000 0.747 700 L CB -0.739 41.269 42.059 -0.086 0.000 0.896 700 L HN 0.160 nan 8.230 nan 0.000 0.432 701 V N 0.178 120.056 119.914 -0.059 0.000 2.261 701 V HA -0.300 3.820 4.120 0.000 0.000 0.246 701 V C 2.780 178.866 176.094 -0.013 0.000 1.047 701 V CA 1.866 64.206 62.300 0.067 0.000 1.015 701 V CB -0.954 30.896 31.823 0.044 0.000 0.642 701 V HN 0.489 nan 8.190 nan 0.000 0.446 702 A N -0.362 122.394 122.820 -0.107 0.000 1.978 702 A HA -0.221 4.099 4.320 0.000 0.000 0.220 702 A C 2.163 179.638 177.584 -0.182 0.000 1.170 702 A CA 2.213 54.180 52.037 -0.117 0.000 0.636 702 A CB -0.540 18.391 19.000 -0.115 0.000 0.810 702 A HN 0.471 nan 8.150 nan 0.000 0.448 703 L N -1.511 119.491 121.223 -0.368 0.000 2.044 703 L HA 0.029 4.370 4.340 0.000 0.000 0.205 703 L C 2.219 178.942 176.870 -0.245 0.000 1.075 703 L CA 1.760 56.348 54.840 -0.421 0.000 0.747 703 L CB -0.732 40.883 42.059 -0.740 0.000 0.903 703 L HN 0.405 nan 8.230 nan 0.000 0.435 704 F N 0.366 120.230 119.950 -0.143 0.000 2.192 704 F HA -0.275 4.252 4.527 0.000 0.000 0.301 704 F C 2.358 178.120 175.800 -0.064 0.000 1.079 704 F CA 1.488 59.436 58.000 -0.087 0.000 1.303 704 F CB -0.228 38.727 39.000 -0.076 0.000 1.024 704 F HN 0.264 nan 8.300 nan 0.000 0.494 705 E N 0.192 120.461 120.200 0.115 0.000 2.031 705 E HA -0.221 4.130 4.350 0.000 0.000 0.193 705 E C 1.749 178.368 176.600 0.031 0.000 0.994 705 E CA 1.466 57.900 56.400 0.057 0.000 0.800 705 E CB -0.355 29.359 29.700 0.023 0.000 0.752 705 E HN 0.395 nan 8.360 nan 0.000 0.447 706 D N 0.548 120.945 120.400 -0.005 0.000 2.133 706 D HA -0.137 4.503 4.640 0.000 0.000 0.195 706 D C 2.066 178.368 176.300 0.004 0.000 0.997 706 D CA 1.515 55.505 54.000 -0.016 0.000 0.840 706 D CB -0.617 40.156 40.800 -0.046 0.000 0.947 706 D HN 0.121 nan 8.370 nan 0.000 0.452 707 T N 0.956 115.522 114.554 0.021 0.000 2.652 707 T HA -0.202 4.148 4.350 0.000 0.000 0.267 707 T C 1.734 176.476 174.700 0.070 0.000 1.039 707 T CA 1.553 63.685 62.100 0.054 0.000 1.153 707 T CB -0.480 68.457 68.868 0.115 0.000 0.863 707 T HN 0.077 nan 8.240 nan 0.000 0.428 708 N N 0.916 119.667 118.700 0.085 0.000 2.192 708 N HA -0.041 4.699 4.740 0.000 0.000 0.188 708 N C 1.678 177.216 175.510 0.047 0.000 1.013 708 N CA 1.020 54.106 53.050 0.061 0.000 0.863 708 N CB -0.505 38.012 38.487 0.051 0.000 0.990 708 N HN 0.364 nan 8.380 nan 0.000 0.430 709 L N -0.823 120.424 121.223 0.039 0.000 2.156 709 L HA -0.136 4.204 4.340 0.000 0.000 0.208 709 L C 2.155 179.056 176.870 0.051 0.000 1.095 709 L CA 0.624 55.484 54.840 0.034 0.000 0.770 709 L CB -0.265 41.800 42.059 0.011 0.000 0.914 709 L HN 0.332 nan 8.230 nan 0.000 0.439 710 C N -0.649 118.678 119.300 0.046 0.000 2.466 710 C HA -0.051 4.409 4.460 0.000 0.000 0.278 710 C C 3.077 178.129 174.990 0.104 0.000 1.288 710 C CA 0.542 59.601 59.018 0.069 0.000 1.722 710 C CB -0.825 26.940 27.740 0.042 0.000 2.017 710 C HN 0.610 nan 8.230 nan 0.000 0.488 711 A N 1.112 123.976 122.820 0.073 0.000 1.859 711 A HA -0.196 4.124 4.320 0.000 0.000 0.217 711 A C 1.980 179.602 177.584 0.063 0.000 1.198 711 A CA 1.997 54.070 52.037 0.060 0.000 0.629 711 A CB -0.772 18.256 19.000 0.046 0.000 0.830 711 A HN 0.574 nan 8.150 nan 0.000 0.446 712 I N -1.261 119.348 120.570 0.064 0.000 2.194 712 I HA -0.344 3.826 4.170 0.000 0.000 0.246 712 I C 2.508 178.674 176.117 0.080 0.000 1.093 712 I CA 2.049 63.384 61.300 0.058 0.000 1.355 712 I CB -0.573 37.461 38.000 0.056 0.000 1.046 712 I HN 0.593 nan 8.210 nan 0.000 0.413 713 H N 1.129 120.204 119.070 0.008 0.000 2.422 713 H HA -0.095 4.461 4.556 0.000 0.000 0.298 713 H C 1.832 177.164 175.328 0.007 0.000 1.098 713 H CA 1.506 57.558 56.048 0.007 0.000 1.315 713 H CB 0.068 29.834 29.762 0.007 0.000 1.382 713 H HN 0.338 nan 8.280 nan 0.000 0.523 714 A N 0.116 122.941 122.820 0.008 0.000 2.370 714 A HA 0.165 4.485 4.320 0.000 0.000 0.238 714 A C 0.630 178.189 177.584 -0.041 0.000 1.289 714 A CA 0.192 52.202 52.037 -0.045 0.000 0.885 714 A CB -0.305 18.705 19.000 0.017 0.000 0.961 714 A HN 0.515 nan 8.150 nan 0.000 0.499 715 K N -0.793 119.583 120.400 -0.040 0.000 3.069 715 K HA -0.202 4.118 4.320 0.000 0.000 0.267 715 K C 0.010 176.605 176.600 -0.009 0.000 1.082 715 K CA 1.028 57.300 56.287 -0.026 0.000 0.782 715 K CB -1.228 31.248 32.500 -0.040 0.000 1.230 715 K HN 0.665 nan 8.250 nan 0.000 0.488 716 R N -0.472 120.030 120.500 0.003 0.000 2.893 716 R HA 0.478 4.818 4.340 0.000 0.000 0.245 716 R C 1.234 177.541 176.300 0.012 0.000 1.192 716 R CA -0.102 56.003 56.100 0.008 0.000 1.077 716 R CB 1.224 31.532 30.300 0.013 0.000 1.253 716 R HN 0.058 nan 8.270 nan 0.000 0.505 717 V N -3.777 116.142 119.914 0.009 0.000 3.382 717 V HA 0.252 4.372 4.120 0.000 0.000 0.296 717 V C -0.064 176.033 176.094 0.005 0.000 1.529 717 V CA -0.181 62.123 62.300 0.008 0.000 1.048 717 V CB 1.179 33.004 31.823 0.003 0.000 0.878 717 V HN 0.554 nan 8.190 nan 0.000 0.442 718 T N 4.910 119.469 114.554 0.008 0.000 2.772 718 T HA 0.657 5.007 4.350 0.000 0.000 0.288 718 T C 0.066 174.776 174.700 0.017 0.000 0.994 718 T CA -0.156 61.947 62.100 0.006 0.000 0.951 718 T CB 1.474 70.345 68.868 0.006 0.000 0.933 718 T HN 0.547 nan 8.240 nan 0.000 0.447 719 I N 1.726 122.309 120.570 0.021 0.000 2.692 719 I HA 0.471 4.641 4.170 0.000 0.000 0.284 719 I C -0.174 175.971 176.117 0.046 0.000 1.159 719 I CA -0.230 61.096 61.300 0.045 0.000 1.423 719 I CB 0.345 38.389 38.000 0.073 0.000 1.380 719 I HN 0.456 nan 8.210 nan 0.000 0.580 720 M N 4.930 124.560 119.600 0.050 0.000 2.658 720 M HA 0.392 4.872 4.480 0.000 0.000 0.295 720 M C -2.061 174.269 176.300 0.049 0.000 1.248 720 M CA -1.601 53.725 55.300 0.044 0.000 0.843 720 M CB 1.699 34.319 32.600 0.033 0.000 1.749 720 M HN 0.228 nan 8.290 nan 0.000 0.464 721 P HA -0.250 nan 4.420 nan 0.000 0.216 721 P C 1.079 178.398 177.300 0.033 0.000 1.154 721 P CA 1.678 64.802 63.100 0.040 0.000 0.865 721 P CB -0.142 31.578 31.700 0.033 0.000 0.789 722 K N -0.661 119.757 120.400 0.031 0.000 2.211 722 K HA -0.188 4.132 4.320 0.000 0.000 0.204 722 K C 1.135 177.753 176.600 0.030 0.000 1.047 722 K CA 1.777 58.081 56.287 0.028 0.000 0.935 722 K CB -0.818 31.699 32.500 0.028 0.000 0.728 722 K HN 0.145 nan 8.250 nan 0.000 0.452 723 D N 1.621 122.043 120.400 0.037 0.000 2.103 723 D HA -0.046 4.594 4.640 0.000 0.000 0.199 723 D C 2.219 178.534 176.300 0.026 0.000 0.978 723 D CA 1.048 55.071 54.000 0.039 0.000 0.829 723 D CB -0.188 40.644 40.800 0.053 0.000 0.981 723 D HN 0.255 nan 8.370 nan 0.000 0.464 724 I N 0.899 121.485 120.570 0.026 0.000 2.208 724 I HA -0.318 3.852 4.170 0.000 0.000 0.245 724 I C 2.541 178.653 176.117 -0.007 0.000 1.097 724 I CA 1.164 62.461 61.300 -0.005 0.000 1.363 724 I CB -0.179 37.815 38.000 -0.009 0.000 1.051 724 I HN -0.019 nan 8.210 nan 0.000 0.413 725 Q N 0.296 120.100 119.800 0.007 0.000 2.002 725 Q HA -0.257 4.083 4.340 0.000 0.000 0.204 725 Q C 2.205 178.209 176.000 0.007 0.000 0.988 725 Q CA 1.869 57.678 55.803 0.009 0.000 0.843 725 Q CB -0.308 28.439 28.738 0.014 0.000 0.908 725 Q HN 0.339 nan 8.270 nan 0.000 0.420 726 L N 0.295 121.524 121.223 0.009 0.000 2.012 726 L HA -0.212 4.128 4.340 0.000 0.000 0.210 726 L C 2.039 178.907 176.870 -0.005 0.000 1.073 726 L CA 2.295 57.139 54.840 0.006 0.000 0.748 726 L CB -1.031 41.036 42.059 0.013 0.000 0.891 726 L HN 0.242 nan 8.230 nan 0.000 0.431 727 A N -0.275 122.539 122.820 -0.010 0.000 1.859 727 A HA -0.257 4.063 4.320 0.000 0.000 0.217 727 A C 2.368 179.943 177.584 -0.015 0.000 1.198 727 A CA 2.117 54.141 52.037 -0.021 0.000 0.629 727 A CB -0.688 18.291 19.000 -0.036 0.000 0.830 727 A HN 0.516 nan 8.150 nan 0.000 0.446 728 R N -0.860 119.635 120.500 -0.009 0.000 2.127 728 R HA -0.169 4.171 4.340 0.000 0.000 0.238 728 R C 2.416 178.723 176.300 0.012 0.000 1.134 728 R CA 1.563 57.669 56.100 0.010 0.000 0.975 728 R CB -0.400 29.911 30.300 0.019 0.000 0.865 728 R HN 0.676 nan 8.270 nan 0.000 0.447 729 R N 1.399 121.903 120.500 0.006 0.000 2.075 729 R HA -0.079 4.261 4.340 0.000 0.000 0.230 729 R C 2.174 178.476 176.300 0.003 0.000 1.140 729 R CA 1.485 57.589 56.100 0.006 0.000 0.928 729 R CB -0.477 29.826 30.300 0.005 0.000 0.834 729 R HN 0.107 nan 8.270 nan 0.000 0.429 730 I N 0.540 121.108 120.570 -0.003 0.000 2.361 730 I HA -0.219 3.951 4.170 0.000 0.000 0.251 730 I C 2.616 178.731 176.117 -0.004 0.000 1.133 730 I CA 1.194 62.489 61.300 -0.008 0.000 1.413 730 I CB -0.283 37.706 38.000 -0.019 0.000 1.073 730 I HN 0.254 nan 8.210 nan 0.000 0.424 731 R N 0.620 121.120 120.500 -0.000 0.000 2.105 731 R HA -0.136 4.204 4.340 0.000 0.000 0.239 731 R C 1.418 177.727 176.300 0.015 0.000 1.135 731 R CA 1.370 57.475 56.100 0.008 0.000 0.967 731 R CB -0.267 30.044 30.300 0.019 0.000 0.861 731 R HN 0.564 nan 8.270 nan 0.000 0.442 732 G N -0.168 108.641 108.800 0.015 0.000 2.148 732 G HA2 -0.167 3.793 3.960 0.000 0.000 0.157 732 G HA3 -0.167 3.793 3.960 0.000 0.000 0.157 732 G C 0.185 175.095 174.900 0.017 0.000 1.012 732 G CA 0.007 45.115 45.100 0.014 0.000 0.677 732 G HN 0.386 nan 8.290 nan 0.000 0.506 733 E N -0.360 119.854 120.200 0.023 0.000 2.474 733 E HA 0.196 4.546 4.350 0.000 0.000 0.195 733 E C 1.737 178.348 176.600 0.017 0.000 1.039 733 E CA 0.583 56.998 56.400 0.025 0.000 0.881 733 E CB 0.200 29.928 29.700 0.047 0.000 0.970 733 E HN 0.689 nan 8.360 nan 0.000 0.486 734 R N -1.048 119.461 120.500 0.014 0.000 2.464 734 R HA 0.408 4.748 4.340 0.000 0.000 0.282 734 R C -0.561 175.744 176.300 0.009 0.000 0.670 734 R CA -0.083 56.024 56.100 0.011 0.000 0.910 734 R CB 0.085 30.392 30.300 0.013 0.000 1.533 734 R HN 0.013 nan 8.270 nan 0.000 0.536 735 A N 0.000 122.825 122.820 0.008 0.000 2.254 735 A HA 0.000 4.320 4.320 0.000 0.000 0.244 735 A CA 0.000 52.041 52.037 0.007 0.000 0.836 735 A CB 0.000 19.003 19.000 0.006 0.000 0.831 735 A HN 0.000 nan 8.150 nan 0.000 0.486